| 2,4′-噻唑聚合物中整流现象的研究 |
| |
| 引用本文： | 房常峰,刘德胜.2,4′-噻唑聚合物中整流现象的研究[J].济宁师范专科学校学报,2010(6):5-8,23. |
| |
| 作者姓名： | 房常峰 刘德胜 |
| |
| 作者单位： | [1]山东大学物理学院,山东大学晶体材料国家重点实验室,山东济南250100 [2]济宁学院物理与信息工程系,山东曲阜273155 |
| |
| 基金项目： | 国家自然科学基金资助项目（11074146 10904082 10874100）; 科技部重大科学研究计划（973）项目（2009CB929204） |
| |
| 摘 要： | 以2,4′-聚噻唑,聚噻吩以及噻吩噻唑两嵌段聚合物分子为研究对象,利用第一性原理计算方法和非平衡格林函数理论,研究了分子极性对分子结器件的电输运性质的影响.计算结果表明,噻唑单元在输运方向上存在分子偶极矩,从而导致在含有噻唑单元的2,4′-聚噻唑和噻吩噻唑两嵌段聚合物的分子结中产生电流整流效应.两种分子结的整流比率分别达到38（2.0V）和24（1.4V）.通过对外场下能级的偏移和分子轨道在实空间扩展性变化的分析,对分子结中整流现象进行了详细的阐述.
|
| 关 键 词： | 分子偶极矩 整流效应 分子器件 |
Research on Current Rectification Effect in Poly24_thiazole |
| |
| FANG Changfeng,LIU Desheng.Research on Current Rectification Effect in Poly24_thiazole[J].Journal of Jining Teachers College,2010(6):5-8,23. |
| |
| Authors: | FANG Changfeng LIU Desheng |
| |
| Institution: | 1.School of Physics and Microelectronics,State Key Laboratory of Crystal Materials,Shandong University,Jinan 250100,China;2.Department of Physics and Information Engineering,Jining University,Qufu 273155,China) |
| |
| Abstract: | Transport properties of three typical molecular junctions which contain polythiazoles（PTz）,polythiophenes（PTh） homopolymers and diblock oligomer（DBO） are studied theoretically by combining Density Functional Theory（DFT） and Nonequilibrium Green Function（NEGF） method.There is strong rectification effect in PTz and DBO molecular junction respectively which is the result of molecular dipole moment of thiazole unit in the transport direction.The rectification ratios 38 at 2.0 V for PTz and 24 at 1.4 V for DBO have been obtained.By analyzing the changes of the transmission spectrum and MPSH states with external electrical field,we find that rectification characteristics of I-V is due to both the energy levels shifts of the extended molecule and the localization properties of the MPSH orbital of the corresponding energy level in an electric field. |
| |
| Keywords: | molecular dipole moment rectification effect molecular device |
| 本文献已被 维普 万方数据 等数据库收录！ |
|
